35 HBr ... methanol 0.85From Dataset: X40x10: Dissociation curves for the X40 data setDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 0.85) Tags: H-bond(X-O), fluorine Structure:
8
Br 0.430759046 -0.000115215 -0.107945607 H 0.017750410 -0.000013811 1.259967353 O -0.214452302 0.000152368 2.849716016 H -1.006112937 -0.000070777 3.392583717 C 0.923095016 -0.000004861 3.706051016 H 1.796406990 0.000068065 3.061585030 H 0.956117337 0.888884932 4.335271391 H 0.956077114 -0.889076586 4.335015263 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.782 |